REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ob9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQTLKQLAXA KXAGFRHKTV VVPEWEGVKV VLREPSGEAW LRWQEVVXXX DATA SEQUENCE XXXXNVSVSE KAHRNLCADV VLFIDVLCDT DKQPVFSVDE EEQVREIYGP DATA SEQUENCE VHSRLLKQAL DLIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2 S CB 0.000 63.202 63.200 0.002 0.000 0.593 3 Q N 1.348 121.150 119.800 0.004 0.000 2.281 3 Q HA 0.288 4.628 4.340 0.001 0.000 0.215 3 Q C 1.577 177.580 176.000 0.005 0.000 0.867 3 Q CA 1.206 57.011 55.803 0.004 0.000 0.940 3 Q CB 0.063 28.803 28.738 0.004 0.000 1.111 3 Q HN 0.831 nan 8.270 nan 0.000 0.513 4 T N 0.799 115.356 114.554 0.005 0.000 2.624 4 T HA -0.207 4.144 4.350 0.001 0.000 0.268 4 T C 1.477 176.181 174.700 0.007 0.000 1.041 4 T CA 1.654 63.758 62.100 0.006 0.000 1.159 4 T CB -0.299 68.572 68.868 0.005 0.000 0.863 4 T HN 0.252 nan 8.240 nan 0.000 0.434 5 L N 1.222 122.449 121.223 0.006 0.000 2.068 5 L HA 0.199 4.540 4.340 0.001 0.000 0.204 5 L C 2.336 179.210 176.870 0.007 0.000 1.076 5 L CA 1.846 56.689 54.840 0.006 0.000 0.753 5 L CB -0.717 41.345 42.059 0.004 0.000 0.910 5 L HN 0.100 nan 8.230 nan 0.000 0.439 6 K N -0.746 119.658 120.400 0.006 0.000 2.103 6 K HA -0.275 4.045 4.320 0.001 0.000 0.207 6 K C 2.239 178.845 176.600 0.009 0.000 1.048 6 K CA 1.924 58.215 56.287 0.006 0.000 0.930 6 K CB -0.210 32.293 32.500 0.005 0.000 0.716 6 K HN 0.583 nan 8.250 nan 0.000 0.444 7 Q N 0.367 120.173 119.800 0.009 0.000 2.119 7 Q HA -0.114 4.227 4.340 0.001 0.000 0.201 7 Q C 2.039 178.049 176.000 0.016 0.000 0.972 7 Q CA 1.202 57.012 55.803 0.012 0.000 0.847 7 Q CB 0.030 28.775 28.738 0.010 0.000 0.903 7 Q HN 0.388 nan 8.270 nan 0.000 0.433 8 L N 0.468 121.701 121.223 0.016 0.000 2.109 8 L HA 0.010 4.351 4.340 0.001 0.000 0.207 8 L C 1.404 178.288 176.870 0.024 0.000 1.086 8 L CA 0.296 55.150 54.840 0.022 0.000 0.760 8 L CB -0.464 41.607 42.059 0.020 0.000 0.910 8 L HN 0.193 nan 8.230 nan 0.000 0.437 15 G N -0.719 108.109 108.800 0.047 0.000 2.813 15 G HA2 0.382 4.342 3.960 0.001 0.000 0.209 15 G HA3 0.382 4.342 3.960 0.001 0.000 0.209 15 G C 0.119 174.709 174.900 -0.517 0.000 1.150 15 G CA 0.659 45.624 45.100 -0.225 0.000 0.785 15 G HN 0.303 nan 8.290 nan 0.000 0.535 16 F N -0.069 119.913 119.950 0.054 0.000 2.557 16 F HA 0.482 5.009 4.527 -0.000 0.000 0.316 16 F C 0.378 176.292 175.800 0.191 0.000 1.141 16 F CA -1.284 56.767 58.000 0.084 0.000 0.922 16 F CB 1.624 40.642 39.000 0.030 0.000 1.194 16 F HN -0.247 nan 8.300 nan 0.000 0.443 17 R N 2.091 122.753 120.500 0.271 0.000 2.640 17 R HA 0.284 4.624 4.340 0.001 0.000 0.270 17 R C -0.780 175.705 176.300 0.308 0.000 1.024 17 R CA 0.367 56.599 56.100 0.221 0.000 1.085 17 R CB 0.057 30.430 30.300 0.121 0.000 0.963 17 R HN 0.890 nan 8.270 nan 0.000 0.426 18 H N -0.936 118.180 119.070 0.078 0.000 3.003 18 H HA 0.512 5.069 4.556 0.000 0.000 0.327 18 H C -1.648 173.695 175.328 0.025 0.000 1.353 18 H CA -1.384 54.693 56.048 0.049 0.000 1.142 18 H CB 1.281 31.070 29.762 0.044 0.000 1.864 18 H HN 0.592 nan 8.280 nan 0.000 0.529 19 K N 0.187 120.611 120.400 0.041 0.000 2.555 19 K HA 0.557 4.877 4.320 0.001 0.000 0.279 19 K C -1.528 175.090 176.600 0.031 0.000 0.986 19 K CA -1.092 55.181 56.287 -0.024 0.000 0.880 19 K CB 2.068 34.546 32.500 -0.037 0.000 1.474 19 K HN 0.528 nan 8.250 nan 0.000 0.433 20 T N 1.370 115.931 114.554 0.013 0.000 2.771 20 T HA 0.380 4.730 4.350 0.001 0.000 0.291 20 T C -0.725 173.974 174.700 -0.002 0.000 0.954 20 T CA -0.545 61.564 62.100 0.015 0.000 1.045 20 T CB 0.943 69.820 68.868 0.016 0.000 0.917 20 T HN 0.325 nan 8.240 nan 0.000 0.484 21 V N 4.271 124.182 119.914 -0.005 0.000 2.588 21 V HA 0.354 4.475 4.120 0.001 0.000 0.304 21 V C 0.018 176.099 176.094 -0.022 0.000 1.042 21 V CA -0.860 61.426 62.300 -0.022 0.000 0.877 21 V CB 2.126 33.928 31.823 -0.035 0.000 0.996 21 V HN 0.691 nan 8.190 nan 0.000 0.425 22 V N 5.193 125.090 119.914 -0.028 0.000 2.583 22 V HA 0.279 4.399 4.120 0.001 0.000 0.287 22 V C 0.174 176.229 176.094 -0.064 0.000 1.051 22 V CA -0.166 62.117 62.300 -0.027 0.000 1.010 22 V CB 1.714 33.525 31.823 -0.021 0.000 0.988 22 V HN 0.652 nan 8.190 nan 0.000 0.478 23 V N 7.963 127.839 119.914 -0.064 0.000 2.257 23 V HA 0.413 4.533 4.120 0.001 0.000 0.269 23 V C -1.519 174.514 176.094 -0.101 0.000 1.040 23 V CA -1.775 60.427 62.300 -0.164 0.000 0.813 23 V CB 1.473 33.066 31.823 -0.382 0.000 1.065 23 V HN 0.735 nan 8.190 nan 0.000 0.457 24 P HA -0.215 nan 4.420 nan 0.000 0.217 24 P C 1.234 178.519 177.300 -0.025 0.000 1.151 24 P CA 1.830 64.900 63.100 -0.050 0.000 0.849 24 P CB 0.238 31.899 31.700 -0.065 0.000 0.787 25 E N -2.635 117.517 120.200 -0.081 0.000 2.442 25 E HA -0.082 4.268 4.350 0.001 0.000 0.195 25 E C 0.288 177.015 176.600 0.212 0.000 1.030 25 E CA 0.490 56.886 56.400 -0.005 0.000 0.869 25 E CB -0.394 29.251 29.700 -0.091 0.000 0.857 25 E HN 0.353 nan 8.360 nan 0.000 0.505 26 W N 2.114 123.397 121.300 -0.028 0.000 2.102 26 W HA 0.344 5.004 4.660 0.000 0.000 0.357 26 W C -0.259 176.252 176.519 -0.015 0.000 0.717 26 W CA -1.373 55.959 57.345 -0.021 0.000 2.518 26 W CB -0.765 28.679 29.460 -0.026 0.000 2.010 26 W HN 0.109 nan 8.180 nan 0.000 0.672 27 E N -0.752 119.556 120.200 0.181 0.000 2.722 27 E HA -0.245 4.106 4.350 0.001 0.000 0.265 27 E C 1.444 178.090 176.600 0.077 0.000 1.081 27 E CA 0.774 57.234 56.400 0.101 0.000 0.781 27 E CB -1.309 28.439 29.700 0.080 0.000 1.372 27 E HN 0.579 nan 8.360 nan 0.000 0.423 28 G N -0.848 107.994 108.800 0.071 0.000 2.179 28 G HA2 -0.354 3.606 3.960 0.001 0.000 0.260 28 G HA3 -0.354 3.606 3.960 0.001 0.000 0.260 28 G C 0.397 175.328 174.900 0.051 0.000 0.977 28 G CA 0.095 45.220 45.100 0.041 0.000 0.641 28 G HN 0.599 nan 8.290 nan 0.000 0.533 29 V N 0.817 120.785 119.914 0.091 0.000 2.763 29 V HA 0.377 4.497 4.120 0.001 0.000 0.306 29 V C 0.876 177.016 176.094 0.077 0.000 1.059 29 V CA 0.525 62.880 62.300 0.092 0.000 1.138 29 V CB 0.698 32.604 31.823 0.138 0.000 0.940 29 V HN 0.356 nan 8.190 nan 0.000 0.489 30 K N 5.198 125.629 120.400 0.051 0.000 2.143 30 K HA 0.628 4.948 4.320 0.001 0.000 0.272 30 K C -0.555 176.074 176.600 0.048 0.000 1.001 30 K CA -0.448 55.861 56.287 0.037 0.000 0.915 30 K CB 1.755 34.267 32.500 0.020 0.000 1.047 30 K HN 0.670 nan 8.250 nan 0.000 0.458 31 V N -1.120 118.820 119.914 0.044 0.000 3.126 31 V HA 0.631 4.752 4.120 0.001 0.000 0.314 31 V C -0.739 175.365 176.094 0.018 0.000 1.138 31 V CA -0.953 61.371 62.300 0.040 0.000 1.034 31 V CB 1.997 33.871 31.823 0.084 0.000 1.075 31 V HN 0.389 nan 8.190 nan 0.000 0.442 32 V N 2.681 122.597 119.914 0.003 0.000 2.417 32 V HA 0.503 4.623 4.120 0.001 0.000 0.291 32 V C -0.245 175.843 176.094 -0.010 0.000 1.024 32 V CA -0.426 61.882 62.300 0.013 0.000 0.861 32 V CB 1.377 33.209 31.823 0.015 0.000 0.985 32 V HN 0.764 nan 8.190 nan 0.000 0.436 33 L N 6.312 127.543 121.223 0.013 0.000 2.296 33 L HA 0.688 5.028 4.340 0.001 0.000 0.286 33 L C 0.182 177.075 176.870 0.038 0.000 1.023 33 L CA -0.556 54.282 54.840 -0.004 0.000 0.812 33 L CB 1.509 43.569 42.059 0.003 0.000 1.223 33 L HN 0.742 nan 8.230 nan 0.000 0.421 34 R N 1.813 122.307 120.500 -0.010 0.000 2.711 34 R HA 0.467 4.807 4.340 0.001 0.000 0.284 34 R C -0.536 175.800 176.300 0.061 0.000 0.968 34 R CA -0.881 55.245 56.100 0.045 0.000 0.924 34 R CB 1.651 31.870 30.300 -0.135 0.000 1.162 34 R HN 0.648 nan 8.270 nan 0.000 0.465 35 E N 2.368 122.679 120.200 0.186 0.000 2.436 35 E HA 0.130 4.480 4.350 0.001 0.000 0.262 35 E C -2.058 174.656 176.600 0.190 0.000 1.063 35 E CA -1.641 54.875 56.400 0.194 0.000 0.944 35 E CB 0.056 29.911 29.700 0.258 0.000 0.950 35 E HN 0.359 nan 8.360 nan 0.000 0.444 36 P HA -0.018 nan 4.420 nan 0.000 0.272 36 P C -0.446 176.956 177.300 0.171 0.000 1.223 36 P CA -0.248 62.757 63.100 -0.158 0.000 0.784 36 P CB 1.026 32.190 31.700 -0.894 0.000 0.923 37 S N 0.863 116.702 115.700 0.230 0.000 2.600 37 S HA 0.249 4.720 4.470 0.001 0.000 0.265 37 S C 1.684 176.441 174.600 0.262 0.000 1.325 37 S CA 0.171 58.595 58.200 0.373 0.000 1.002 37 S CB 0.194 63.607 63.200 0.355 0.000 0.921 37 S HN 0.545 nan 8.310 nan 0.000 0.554 38 G N 0.124 109.070 108.800 0.244 0.000 2.471 38 G HA2 -0.051 3.909 3.960 0.001 0.000 0.219 38 G HA3 -0.051 3.909 3.960 0.001 0.000 0.219 38 G C 1.062 176.086 174.900 0.207 0.000 1.125 38 G CA 0.352 45.605 45.100 0.255 0.000 0.775 38 G HN 0.830 nan 8.290 nan 0.000 0.548 39 E N -0.111 120.182 120.200 0.154 0.000 2.418 39 E HA 0.217 4.568 4.350 0.001 0.000 0.197 39 E C 2.478 179.137 176.600 0.098 0.000 1.026 39 E CA 0.625 57.094 56.400 0.115 0.000 0.862 39 E CB 0.137 29.891 29.700 0.091 0.000 0.799 39 E HN 0.436 nan 8.360 nan 0.000 0.518 40 A N -0.583 122.284 122.820 0.078 0.000 1.963 40 A HA 0.018 4.338 4.320 0.001 0.000 0.207 40 A C 1.511 179.120 177.584 0.043 0.000 1.243 40 A CA -0.117 51.917 52.037 -0.005 0.000 0.728 40 A CB -0.720 18.193 19.000 -0.144 0.000 0.895 40 A HN 0.324 nan 8.150 nan 0.000 0.467 41 W N 0.211 121.567 121.300 0.093 0.000 2.350 41 W HA -0.147 4.513 4.660 -0.001 0.000 0.289 41 W C 1.918 178.544 176.519 0.179 0.000 1.215 41 W CA 0.926 58.355 57.345 0.140 0.000 1.236 41 W CB -0.177 29.342 29.460 0.097 0.000 1.130 41 W HN 0.421 nan 8.180 nan 0.000 0.541 42 L N 1.057 122.489 121.223 0.349 0.000 1.957 42 L HA -0.311 4.030 4.340 0.001 0.000 0.228 42 L C 2.679 179.678 176.870 0.214 0.000 1.086 42 L CA 2.314 57.292 54.840 0.229 0.000 0.796 42 L CB -0.843 41.310 42.059 0.156 0.000 0.900 42 L HN -0.054 nan 8.230 nan 0.000 0.439 43 R N -1.670 118.939 120.500 0.182 0.000 2.105 43 R HA -0.250 4.090 4.340 0.001 0.000 0.239 43 R C 2.148 178.576 176.300 0.214 0.000 1.135 43 R CA 1.841 58.033 56.100 0.153 0.000 0.967 43 R CB -0.640 29.725 30.300 0.109 0.000 0.861 43 R HN 0.631 nan 8.270 nan 0.000 0.442 44 W N 1.374 122.722 121.300 0.079 0.000 2.321 44 W HA -0.222 4.439 4.660 0.002 0.000 0.306 44 W C 2.003 178.591 176.519 0.114 0.000 1.217 44 W CA 1.500 58.902 57.345 0.095 0.000 1.257 44 W CB -0.182 29.372 29.460 0.158 0.000 1.145 44 W HN 0.150 nan 8.180 nan 0.000 0.509 45 Q N -0.190 119.746 119.800 0.227 0.000 2.403 45 Q HA -0.102 4.239 4.340 0.001 0.000 0.203 45 Q C 1.901 177.906 176.000 0.008 0.000 0.932 45 Q CA 1.015 56.841 55.803 0.039 0.000 0.945 45 Q CB 0.085 28.888 28.738 0.108 0.000 1.045 45 Q HN 0.567 nan 8.270 nan 0.000 0.511 46 E N -0.819 119.407 120.200 0.043 0.000 2.122 46 E HA -0.098 4.253 4.350 0.001 0.000 0.190 46 E C 1.669 178.260 176.600 -0.016 0.000 0.977 46 E CA 0.883 57.296 56.400 0.022 0.000 0.820 46 E CB 0.187 29.917 29.700 0.050 0.000 0.770 46 E HN 0.110 nan 8.360 nan 0.000 0.462 47 V N 1.351 121.245 119.914 -0.034 0.000 2.270 47 V HA -0.120 4.000 4.120 0.001 0.000 0.245 47 V C 1.695 177.710 176.094 -0.131 0.000 1.043 47 V CA 1.104 63.358 62.300 -0.077 0.000 1.014 47 V CB -0.361 31.413 31.823 -0.082 0.000 0.645 47 V HN 0.129 nan 8.190 nan 0.000 0.447 57 V N 1.521 121.431 119.914 -0.006 0.000 2.465 57 V HA 0.523 4.643 4.120 0.001 0.000 0.279 57 V C 0.767 176.859 176.094 -0.003 0.000 1.045 57 V CA -0.127 62.170 62.300 -0.005 0.000 0.938 57 V CB 1.087 32.906 31.823 -0.007 0.000 0.986 57 V HN 0.840 nan 8.190 nan 0.000 0.467 58 S N 5.259 120.957 115.700 -0.002 0.000 2.593 58 S HA 0.175 4.645 4.470 0.001 0.000 0.269 58 S C 1.061 175.663 174.600 0.003 0.000 1.334 58 S CA 0.073 58.272 58.200 -0.002 0.000 1.015 58 S CB 1.525 64.722 63.200 -0.005 0.000 0.912 58 S HN 0.714 nan 8.310 nan 0.000 0.541 59 V N 2.483 122.399 119.914 0.003 0.000 2.332 59 V HA -0.177 3.943 4.120 0.001 0.000 0.248 59 V C 2.935 179.037 176.094 0.014 0.000 1.055 59 V CA 2.415 64.720 62.300 0.007 0.000 1.038 59 V CB -1.472 30.355 31.823 0.007 0.000 0.651 59 V HN 1.068 nan 8.190 nan 0.000 0.450 60 S N -0.728 114.980 115.700 0.013 0.000 2.406 60 S HA -0.194 4.276 4.470 0.001 0.000 0.228 60 S C 1.899 176.525 174.600 0.043 0.000 1.020 60 S CA 1.383 59.596 58.200 0.021 0.000 0.965 60 S CB -0.323 62.879 63.200 0.003 0.000 0.798 60 S HN 0.709 nan 8.310 nan 0.000 0.488 61 E N 1.789 122.006 120.200 0.029 0.000 2.072 61 E HA -0.187 4.163 4.350 0.001 0.000 0.191 61 E C 2.143 178.776 176.600 0.054 0.000 0.985 61 E CA 1.106 57.535 56.400 0.048 0.000 0.801 61 E CB -0.161 29.550 29.700 0.020 0.000 0.750 61 E HN 0.647 nan 8.360 nan 0.000 0.452 62 K N 0.301 120.716 120.400 0.025 0.000 2.020 62 K HA -0.204 4.116 4.320 0.001 0.000 0.212 62 K C 2.056 178.662 176.600 0.011 0.000 1.050 62 K CA 1.544 57.835 56.287 0.007 0.000 0.929 62 K CB -0.278 32.222 32.500 -0.000 0.000 0.714 62 K HN 0.138 nan 8.250 nan 0.000 0.443 63 A N 0.355 123.193 122.820 0.030 0.000 1.972 63 A HA -0.221 4.099 4.320 0.001 0.000 0.219 63 A C 1.961 179.575 177.584 0.049 0.000 1.169 63 A CA 1.997 54.056 52.037 0.037 0.000 0.635 63 A CB -0.870 18.157 19.000 0.046 0.000 0.810 63 A HN 0.669 nan 8.150 nan 0.000 0.446 64 H N 0.528 119.585 119.070 -0.021 0.000 2.363 64 H HA -0.082 4.474 4.556 -0.000 0.000 0.301 64 H C 2.217 177.520 175.328 -0.042 0.000 1.074 64 H CA 1.939 57.969 56.048 -0.029 0.000 1.354 64 H CB -0.140 29.606 29.762 -0.027 0.000 1.397 64 H HN 0.555 nan 8.280 nan 0.000 0.516 65 R N -0.018 120.415 120.500 -0.112 0.000 2.148 65 R HA -0.054 4.286 4.340 0.001 0.000 0.223 65 R C 1.402 177.596 176.300 -0.177 0.000 1.088 65 R CA 1.347 57.341 56.100 -0.176 0.000 0.985 65 R CB -0.237 30.017 30.300 -0.077 0.000 0.880 65 R HN 0.295 nan 8.270 nan 0.000 0.451 66 N N 1.206 119.832 118.700 -0.124 0.000 2.188 66 N HA -0.132 4.608 4.740 0.001 0.000 0.184 66 N C 1.813 177.281 175.510 -0.070 0.000 1.018 66 N CA 0.985 53.978 53.050 -0.094 0.000 0.858 66 N CB -0.109 38.353 38.487 -0.041 0.000 0.989 66 N HN 0.195 nan 8.380 nan 0.000 0.426 67 L N 1.304 122.454 121.223 -0.123 0.000 1.994 67 L HA -0.128 4.212 4.340 0.001 0.000 0.208 67 L C 2.380 179.078 176.870 -0.286 0.000 1.071 67 L CA 1.565 56.295 54.840 -0.182 0.000 0.745 67 L CB -0.822 41.142 42.059 -0.157 0.000 0.892 67 L HN 0.120 nan 8.230 nan 0.000 0.431 68 C N -0.148 118.952 119.300 -0.333 0.000 2.385 68 C HA -0.254 4.206 4.460 0.001 0.000 0.275 68 C C 3.014 177.918 174.990 -0.144 0.000 1.207 68 C CA 0.898 59.749 59.018 -0.277 0.000 1.760 68 C CB -1.841 25.718 27.740 -0.302 0.000 2.051 68 C HN 0.745 nan 8.230 nan 0.000 0.467 69 A N 0.509 123.279 122.820 -0.084 0.000 1.902 69 A HA -0.185 4.135 4.320 0.001 0.000 0.217 69 A C 1.779 179.562 177.584 0.332 0.000 1.181 69 A CA 2.188 54.279 52.037 0.090 0.000 0.623 69 A CB -0.595 18.305 19.000 -0.166 0.000 0.818 69 A HN 0.544 nan 8.150 nan 0.000 0.443 70 D N -0.408 120.111 120.400 0.198 0.000 2.097 70 D HA -0.139 4.501 4.640 0.001 0.000 0.195 70 D C 2.169 178.414 176.300 -0.092 0.000 0.989 70 D CA 1.793 55.876 54.000 0.139 0.000 0.827 70 D CB -0.653 40.180 40.800 0.055 0.000 0.966 70 D HN 0.384 nan 8.370 nan 0.000 0.456 71 V N -0.270 119.426 119.914 -0.364 0.000 2.490 71 V HA -0.184 3.936 4.120 0.001 0.000 0.250 71 V C 2.096 178.186 176.094 -0.006 0.000 1.061 71 V CA 1.371 63.469 62.300 -0.336 0.000 1.064 71 V CB -0.524 30.997 31.823 -0.504 0.000 0.670 71 V HN 0.043 nan 8.190 nan 0.000 0.461 72 V N 0.039 119.952 119.914 -0.001 0.000 2.358 72 V HA -0.183 3.937 4.120 0.001 0.000 0.246 72 V C 2.625 178.713 176.094 -0.010 0.000 1.047 72 V CA 2.445 64.761 62.300 0.026 0.000 1.035 72 V CB -0.434 31.429 31.823 0.067 0.000 0.658 72 V HN 0.542 nan 8.190 nan 0.000 0.452 73 L N -1.334 119.854 121.223 -0.060 0.000 2.046 73 L HA -0.187 4.153 4.340 0.001 0.000 0.208 73 L C 2.367 179.180 176.870 -0.096 0.000 1.077 73 L CA 1.865 56.552 54.840 -0.255 0.000 0.747 73 L CB -0.545 41.158 42.059 -0.593 0.000 0.896 73 L HN 0.407 nan 8.230 nan 0.000 0.432 74 F N 0.910 120.826 119.950 -0.058 0.000 2.095 74 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 74 F C 2.260 178.125 175.800 0.108 0.000 1.104 74 F CA 1.601 59.652 58.000 0.085 0.000 1.232 74 F CB -0.245 38.936 39.000 0.301 0.000 0.987 74 F HN -0.100 nan 8.300 nan 0.000 0.475 75 I N 0.268 120.864 120.570 0.042 0.000 2.335 75 I HA -0.293 3.877 4.170 0.001 0.000 0.251 75 I C 1.918 177.979 176.117 -0.094 0.000 1.129 75 I CA 1.960 63.263 61.300 0.005 0.000 1.402 75 I CB -0.447 37.606 38.000 0.088 0.000 1.069 75 I HN 0.225 nan 8.210 nan 0.000 0.424 76 D N -0.256 120.066 120.400 -0.131 0.000 2.213 76 D HA -0.107 4.533 4.640 0.001 0.000 0.205 76 D C 2.118 178.283 176.300 -0.225 0.000 0.961 76 D CA 0.982 54.883 54.000 -0.164 0.000 0.853 76 D CB 0.270 40.970 40.800 -0.167 0.000 0.967 76 D HN 0.210 nan 8.370 nan 0.000 0.496 77 V N -0.835 118.933 119.914 -0.243 0.000 2.951 77 V HA 0.179 4.299 4.120 0.001 0.000 0.255 77 V C 0.767 176.720 176.094 -0.234 0.000 1.088 77 V CA 0.128 62.294 62.300 -0.223 0.000 1.109 77 V CB -0.514 31.209 31.823 -0.167 0.000 0.724 77 V HN 0.083 nan 8.190 nan 0.000 0.471 78 L N 1.595 122.626 121.223 -0.320 0.000 2.265 78 L HA 0.622 4.963 4.340 0.001 0.000 0.288 78 L C -0.456 176.285 176.870 -0.214 0.000 1.058 78 L CA 0.090 54.756 54.840 -0.290 0.000 0.809 78 L CB 0.572 42.336 42.059 -0.493 0.000 1.179 78 L HN 0.356 nan 8.230 nan 0.000 0.429 79 C N 2.959 122.167 119.300 -0.155 0.000 2.779 79 C HA 0.626 5.086 4.460 0.001 0.000 0.314 79 C C -0.341 174.587 174.990 -0.103 0.000 1.231 79 C CA -0.895 58.034 59.018 -0.149 0.000 1.652 79 C CB 1.760 29.404 27.740 -0.159 0.000 2.198 79 C HN 0.901 nan 8.230 nan 0.000 0.483 80 D N -0.250 120.084 120.400 -0.109 0.000 2.433 80 D HA 0.191 4.831 4.640 0.001 0.000 0.255 80 D C 1.146 177.414 176.300 -0.053 0.000 1.226 80 D CA 0.054 54.009 54.000 -0.076 0.000 1.015 80 D CB 0.117 40.864 40.800 -0.090 0.000 1.091 80 D HN 0.653 nan 8.370 nan 0.000 0.527 81 T N -3.675 110.860 114.554 -0.033 0.000 3.035 81 T HA -0.102 4.248 4.350 0.001 0.000 0.268 81 T C 0.635 175.320 174.700 -0.026 0.000 1.109 81 T CA 0.650 62.739 62.100 -0.018 0.000 1.119 81 T CB -0.315 68.549 68.868 -0.006 0.000 0.900 81 T HN 0.357 nan 8.240 nan 0.000 0.503 82 D N 2.032 122.407 120.400 -0.040 0.000 2.323 82 D HA 0.098 4.738 4.640 0.001 0.000 0.239 82 D C 0.451 176.711 176.300 -0.066 0.000 1.129 82 D CA 0.081 54.054 54.000 -0.045 0.000 0.865 82 D CB -0.106 40.667 40.800 -0.044 0.000 0.913 82 D HN 0.532 nan 8.370 nan 0.000 0.517 83 K N 0.258 120.610 120.400 -0.081 0.000 3.129 83 K HA -0.165 4.155 4.320 0.001 0.000 0.273 83 K C -0.127 176.391 176.600 -0.137 0.000 1.123 83 K CA 0.526 56.739 56.287 -0.124 0.000 0.800 83 K CB -1.145 31.265 32.500 -0.150 0.000 1.238 83 K HN 0.244 nan 8.250 nan 0.000 0.492 84 Q N 0.497 120.225 119.800 -0.120 0.000 2.245 84 Q HA 0.309 4.649 4.340 0.001 0.000 0.256 84 Q C -2.313 173.599 176.000 -0.146 0.000 0.942 84 Q CA -2.199 53.530 55.803 -0.123 0.000 0.896 84 Q CB 1.349 30.027 28.738 -0.099 0.000 1.272 84 Q HN 0.014 nan 8.270 nan 0.000 0.442 85 P HA -0.053 nan 4.420 nan 0.000 0.262 85 P C 0.597 177.780 177.300 -0.195 0.000 1.182 85 P CA 0.234 63.238 63.100 -0.160 0.000 0.761 85 P CB 0.794 32.422 31.700 -0.119 0.000 0.795 86 V N 3.159 122.907 119.914 -0.276 0.000 2.379 86 V HA -0.090 4.030 4.120 0.001 0.000 0.245 86 V C 0.883 176.614 176.094 -0.606 0.000 1.044 86 V CA 1.697 63.696 62.300 -0.503 0.000 1.036 86 V CB -0.810 30.583 31.823 -0.718 0.000 0.664 86 V HN 0.385 nan 8.190 nan 0.000 0.453 87 F N 0.005 119.920 119.950 -0.058 0.000 2.532 87 F HA 0.567 5.094 4.527 0.001 0.000 0.321 87 F C 0.550 176.326 175.800 -0.040 0.000 1.089 87 F CA -1.014 56.970 58.000 -0.027 0.000 0.926 87 F CB 1.491 40.499 39.000 0.013 0.000 1.168 87 F HN -0.081 nan 8.300 nan 0.000 0.459 88 S N 0.985 116.786 115.700 0.168 0.000 2.632 88 S HA 0.246 4.716 4.470 0.001 0.000 0.267 88 S C 1.148 175.801 174.600 0.088 0.000 1.276 88 S CA -0.291 57.961 58.200 0.086 0.000 0.998 88 S CB 1.494 64.726 63.200 0.053 0.000 0.953 88 S HN 0.831 nan 8.310 nan 0.000 0.547 89 V N 0.884 120.825 119.914 0.046 0.000 2.363 89 V HA -0.246 3.875 4.120 0.001 0.000 0.254 89 V C 1.538 177.649 176.094 0.029 0.000 1.074 89 V CA 2.703 65.022 62.300 0.032 0.000 1.069 89 V CB -1.083 30.752 31.823 0.021 0.000 0.659 89 V HN 0.917 nan 8.190 nan 0.000 0.455 90 D N 0.347 120.767 120.400 0.034 0.000 2.312 90 D HA -0.086 4.554 4.640 0.001 0.000 0.211 90 D C 1.635 177.951 176.300 0.026 0.000 0.964 90 D CA 1.371 55.387 54.000 0.027 0.000 0.877 90 D CB -0.150 40.666 40.800 0.026 0.000 0.924 90 D HN 0.931 nan 8.370 nan 0.000 0.515 91 E N 0.652 120.875 120.200 0.039 0.000 2.499 91 E HA 0.062 4.412 4.350 0.001 0.000 0.207 91 E C 1.113 177.688 176.600 -0.043 0.000 1.034 91 E CA -0.169 56.243 56.400 0.019 0.000 1.098 91 E CB 0.204 29.947 29.700 0.072 0.000 1.148 91 E HN 0.221 nan 8.360 nan 0.000 0.447 92 E N 2.418 122.598 120.200 -0.033 0.000 2.038 92 E HA -0.258 4.092 4.350 0.001 0.000 0.195 92 E C 1.653 178.203 176.600 -0.084 0.000 1.000 92 E CA 1.923 58.287 56.400 -0.060 0.000 0.803 92 E CB 0.124 29.803 29.700 -0.036 0.000 0.750 92 E HN 0.434 nan 8.360 nan 0.000 0.448 93 E N 0.351 120.517 120.200 -0.056 0.000 2.110 93 E HA -0.249 4.101 4.350 0.001 0.000 0.193 93 E C 2.075 178.640 176.600 -0.058 0.000 0.988 93 E CA 1.057 57.428 56.400 -0.049 0.000 0.804 93 E CB -0.443 29.243 29.700 -0.024 0.000 0.745 93 E HN 0.272 nan 8.360 nan 0.000 0.458 94 Q N 1.036 120.799 119.800 -0.060 0.000 2.096 94 Q HA -0.078 4.262 4.340 0.001 0.000 0.204 94 Q C 2.473 178.399 176.000 -0.123 0.000 0.982 94 Q CA 1.484 57.247 55.803 -0.067 0.000 0.850 94 Q CB -0.541 28.171 28.738 -0.042 0.000 0.901 94 Q HN 0.208 nan 8.270 nan 0.000 0.422 95 V N 0.205 119.997 119.914 -0.204 0.000 2.427 95 V HA -0.207 3.913 4.120 0.001 0.000 0.248 95 V C 2.236 178.223 176.094 -0.179 0.000 1.051 95 V CA 1.592 63.722 62.300 -0.283 0.000 1.048 95 V CB -0.479 31.092 31.823 -0.420 0.000 0.666 95 V HN 0.300 nan 8.190 nan 0.000 0.456 96 R N 0.530 120.940 120.500 -0.150 0.000 2.133 96 R HA -0.257 4.083 4.340 0.001 0.000 0.247 96 R C 2.332 178.588 176.300 -0.073 0.000 1.151 96 R CA 2.180 58.200 56.100 -0.132 0.000 0.971 96 R CB -0.204 30.027 30.300 -0.115 0.000 0.866 96 R HN 0.851 nan 8.270 nan 0.000 0.447 97 E N 0.337 120.500 120.200 -0.062 0.000 2.347 97 E HA -0.128 4.222 4.350 0.001 0.000 0.196 97 E C 1.703 178.277 176.600 -0.043 0.000 1.008 97 E CA 0.875 57.253 56.400 -0.037 0.000 0.852 97 E CB -0.106 29.579 29.700 -0.025 0.000 0.783 97 E HN 0.425 nan 8.360 nan 0.000 0.505 98 I N -1.267 119.253 120.570 -0.084 0.000 4.139 98 I HA 0.161 4.331 4.170 0.001 0.000 0.335 98 I C -0.035 175.936 176.117 -0.244 0.000 1.327 98 I CA -0.595 60.640 61.300 -0.109 0.000 1.112 98 I CB -0.864 37.089 38.000 -0.079 0.000 1.058 98 I HN -0.074 nan 8.210 nan 0.000 0.396 99 Y N 3.471 123.506 120.300 -0.442 0.000 2.729 99 Y HA 0.434 4.985 4.550 0.002 0.000 0.331 99 Y C 0.760 176.470 175.900 -0.316 0.000 1.208 99 Y CA 1.236 58.963 58.100 -0.621 0.000 1.521 99 Y CB 0.168 38.368 38.460 -0.435 0.000 1.233 99 Y HN 0.315 nan 8.280 nan 0.000 0.539 100 G N 5.139 113.661 108.800 -0.465 0.000 2.947 100 G HA2 0.274 4.235 3.960 0.001 0.000 0.293 100 G HA3 0.274 4.235 3.960 0.001 0.000 0.293 100 G C -2.317 172.467 174.900 -0.193 0.000 1.243 100 G CA -0.956 44.043 45.100 -0.168 0.000 0.802 100 G HN 0.308 nan 8.290 nan 0.000 0.560 101 P HA -0.067 nan 4.420 nan 0.000 0.216 101 P C 2.089 179.301 177.300 -0.147 0.000 1.153 101 P CA 1.179 64.224 63.100 -0.091 0.000 0.858 101 P CB 0.074 31.746 31.700 -0.045 0.000 0.789 102 V N -0.726 119.098 119.914 -0.150 0.000 2.261 102 V HA -0.281 3.839 4.120 0.001 0.000 0.246 102 V C 2.217 178.067 176.094 -0.407 0.000 1.047 102 V CA 2.168 64.272 62.300 -0.326 0.000 1.015 102 V CB -1.673 29.875 31.823 -0.458 0.000 0.642 102 V HN 0.163 nan 8.190 nan 0.000 0.446 103 H N 0.864 119.678 119.070 -0.427 0.000 2.353 103 H HA -0.149 4.407 4.556 0.001 0.000 0.298 103 H C 2.558 177.511 175.328 -0.624 0.000 1.103 103 H CA 1.998 57.596 56.048 -0.750 0.000 1.293 103 H CB -0.549 28.292 29.762 -1.535 0.000 1.372 103 H HN 0.583 nan 8.280 nan 0.000 0.501 104 S N 0.454 115.850 115.700 -0.507 0.000 2.406 104 S HA -0.140 4.330 4.470 0.001 0.000 0.228 104 S C 2.134 176.711 174.600 -0.038 0.000 1.020 104 S CA 0.891 58.986 58.200 -0.174 0.000 0.965 104 S CB 0.027 63.164 63.200 -0.105 0.000 0.798 104 S HN 0.411 nan 8.310 nan 0.000 0.488 105 R N 0.466 120.908 120.500 -0.097 0.000 2.115 105 R HA 0.176 4.516 4.340 0.001 0.000 0.226 105 R C 2.185 178.457 176.300 -0.047 0.000 1.100 105 R CA 1.009 57.068 56.100 -0.069 0.000 0.980 105 R CB -0.314 29.916 30.300 -0.115 0.000 0.875 105 R HN 0.471 nan 8.270 nan 0.000 0.445 106 L N 0.552 121.748 121.223 -0.046 0.000 2.072 106 L HA -0.153 4.187 4.340 0.001 0.000 0.205 106 L C 2.365 179.317 176.870 0.137 0.000 1.079 106 L CA 0.375 55.236 54.840 0.035 0.000 0.752 106 L CB -0.431 41.679 42.059 0.085 0.000 0.906 106 L HN 0.235 nan 8.230 nan 0.000 0.436 107 L N 0.351 121.717 121.223 0.239 0.000 1.990 107 L HA -0.260 4.080 4.340 0.001 0.000 0.213 107 L C 2.482 179.403 176.870 0.086 0.000 1.072 107 L CA 1.930 56.898 54.840 0.213 0.000 0.755 107 L CB -0.555 41.676 42.059 0.287 0.000 0.889 107 L HN 0.094 nan 8.230 nan 0.000 0.432 108 K N -1.022 119.422 120.400 0.073 0.000 2.032 108 K HA -0.249 4.071 4.320 0.001 0.000 0.209 108 K C 2.223 178.845 176.600 0.036 0.000 1.048 108 K CA 1.962 58.279 56.287 0.051 0.000 0.927 108 K CB -0.294 32.233 32.500 0.045 0.000 0.712 108 K HN 0.465 nan 8.250 nan 0.000 0.441 109 Q N 0.002 119.815 119.800 0.023 0.000 2.077 109 Q HA -0.228 4.112 4.340 0.001 0.000 0.206 109 Q C 2.076 178.088 176.000 0.021 0.000 0.989 109 Q CA 1.830 57.640 55.803 0.012 0.000 0.853 109 Q CB -0.156 28.577 28.738 -0.008 0.000 0.907 109 Q HN 0.400 nan 8.270 nan 0.000 0.418 110 A N 0.438 123.272 122.820 0.024 0.000 1.902 110 A HA -0.172 4.148 4.320 0.001 0.000 0.217 110 A C 1.978 179.581 177.584 0.032 0.000 1.181 110 A CA 1.253 53.301 52.037 0.019 0.000 0.623 110 A CB -0.713 18.283 19.000 -0.007 0.000 0.818 110 A HN 0.414 nan 8.150 nan 0.000 0.443 111 L N -0.515 120.726 121.223 0.029 0.000 2.201 111 L HA -0.153 4.187 4.340 0.001 0.000 0.212 111 L C 1.669 178.590 176.870 0.086 0.000 1.105 111 L CA 0.957 55.840 54.840 0.072 0.000 0.775 111 L CB -0.725 41.370 42.059 0.061 0.000 0.913 111 L HN 0.263 nan 8.230 nan 0.000 0.440 112 D N 0.518 120.953 120.400 0.058 0.000 2.265 112 D HA -0.152 4.488 4.640 0.001 0.000 0.208 112 D C 2.282 178.611 176.300 0.048 0.000 0.977 112 D CA 1.110 55.139 54.000 0.048 0.000 0.871 112 D CB -0.017 40.801 40.800 0.030 0.000 0.925 112 D HN 0.334 nan 8.370 nan 0.000 0.485 113 L N -0.091 121.168 121.223 0.059 0.000 2.156 113 L HA -0.051 4.290 4.340 0.001 0.000 0.208 113 L C 2.249 179.160 176.870 0.069 0.000 1.095 113 L CA 0.471 55.346 54.840 0.059 0.000 0.770 113 L CB -0.121 41.982 42.059 0.073 0.000 0.914 113 L HN 0.004 nan 8.230 nan 0.000 0.439 114 I N -0.102 120.523 120.570 0.093 0.000 2.439 114 I HA -0.165 4.005 4.170 0.001 0.000 0.251 114 I C 1.363 177.508 176.117 0.046 0.000 1.139 114 I CA 0.054 61.405 61.300 0.085 0.000 1.438 114 I CB -0.513 37.563 38.000 0.126 0.000 1.085 114 I HN 0.434 nan 8.210 nan 0.000 0.427 115 N N 0.000 118.728 118.700 0.046 0.000 1.763 115 N HA 0.000 4.740 4.740 0.001 0.000 0.220 115 N CA 0.000 53.067 53.050 0.029 0.000 0.885 115 N CB 0.000 38.507 38.487 0.033 0.000 1.341 115 N HN 0.000 nan 8.380 nan 0.000 0.667